Mercurial > repos > pieterlukasse > prims_metabolomics
diff test/test_export_to_metexp_tabular.py @ 21:19d8fd10248e
* Added interface to METEXP data store, including tool to fire queries in batch mode
* Improved quantification output files of MsClust, a.o. sorting
mass list based on intensity (last two columns of quantification
files)
* Added Molecular Mass calculation method
| author | pieter.lukasse@wur.nl |
|---|---|
| date | Wed, 05 Mar 2014 17:20:11 +0100 |
| parents | 9d5f4f5f764b |
| children |
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--- a/test/test_export_to_metexp_tabular.py Tue Feb 11 12:29:50 2014 +0100 +++ b/test/test_export_to_metexp_tabular.py Wed Mar 05 17:20:11 2014 +0100 @@ -10,6 +10,27 @@ class IntegrationTest(unittest.TestCase): + def test_MM_calculations(self): + ''' + test the implemented method for MM calculations for + given chemical formulas + ''' + export_to_metexp_tabular.init_elements_and_masses_map() + + formula = "C8H18O3" + # should be = 12.01*8 + 1.01*18 + 16*3 = 162.26 + result = export_to_metexp_tabular.get_molecular_mass(formula) + self.assertEqual(162.26, result) + + formula = "CH2O3Fe2Ni" + # should be = 12.01*1 + 1.01*2 + 16*3 + 55.85*2 + 58.71 = 232.44 + result = export_to_metexp_tabular.get_molecular_mass(formula) + self.assertAlmostEqual(232.44, result, 2) + + + + + def test_combine_output_simple(self): ''' comment me @@ -28,7 +49,13 @@ sys.argv = ['test', rankfilter_and_caslookup_combined_file, msclust_quantification_and_spectra_file, - output_csv] + output_csv, + 'tomato', + 'leafs', + 'test experiment', + 'pieter', + 'DB5 column'] + # Execute main function with arguments provided through sys.argv export_to_metexp_tabular.main()